(4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine

C15H21NO — CID 22806495

IUPAC(4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
SMILESCC(C)N1CC[C@@H]2OCc3ccccc3[C@H]2C1
InChIInChI=1S/C15H21NO/c1-11(2)16-8-7-15-14(9-16)13-6-4-3-5-12(13)10-17-15/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyNXVFSJFJWKHCOR-CABCVRRESA-N
MW231.34 g/mol
LogP2.78
Rot. Bonds1

About (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine

(4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine (PubChem CID 22806495) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine.

Molecular Properties

Compound Name(4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
PubChem CID22806495
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
SMILESCC(C)N1CC[C@@H]2OCc3ccccc3[C@H]2C1
InChIInChI=1S/C15H21NO/c1-11(2)16-8-7-15-14(9-16)13-6-4-3-5-12(13)10-17-15/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyNXVFSJFJWKHCOR-CABCVRRESA-N
XLogP2.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The IUPAC name of (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine (CID 22806495) is (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine.
What is the SMILES notation for (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The canonical SMILES for (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine is CC(C)N1CC[C@@H]2OCc3ccccc3[C@H]2C1.
What is the InChIKey of (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
The InChIKey is NXVFSJFJWKHCOR-CABCVRRESA-N. The full InChI is InChI=1S/C15H21NO/c1-11(2)16-8-7-15-14(9-16)13-6-4-3-5-12(13)10-17-15/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine?
(4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine has a molecular weight of 231.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-2-propan-2-yl-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine is sourced from PubChem (CID 22806495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).